2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid

C12H11F4N3O3 — CID 25247657

IUPAC2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid
SMILESCc1nn(CC(F)F)c2c1c(C(F)F)cc(=O)n2CC(=O)O
InChIInChI=1S/C12H11F4N3O3/c1-5-10-6(11(15)16)2-8(20)18(4-9(21)22)12(10)19(17-5)3-7(13)14/h2,7,11H,3-4H2,1H3,(H,21,22)
InChIKeyDQKBABQJDAURMU-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.79
Rot. Bonds5

About 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid

2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid (PubChem CID 25247657) has the molecular formula C12H11F4N3O3 and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid
PubChem CID25247657
Molecular FormulaC12H11F4N3O3
Molecular Weight321.23 g/mol
Exact Mass321.07
IUPAC Name2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid
SMILESCc1nn(CC(F)F)c2c1c(C(F)F)cc(=O)n2CC(=O)O
InChIInChI=1S/C12H11F4N3O3/c1-5-10-6(11(15)16)2-8(20)18(4-9(21)22)12(10)19(17-5)3-7(13)14/h2,7,11H,3-4H2,1H3,(H,21,22)
InChIKeyDQKBABQJDAURMU-UHFFFAOYSA-N
XLogP1.79
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid (CID 25247657) is 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid is Cc1nn(CC(F)F)c2c1c(C(F)F)cc(=O)n2CC(=O)O.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
The InChIKey is DQKBABQJDAURMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O3/c1-5-10-6(11(15)16)2-8(20)18(4-9(21)22)12(10)19(17-5)3-7(13)14/h2,7,11H,3-4H2,1H3,(H,21,22).
What are the key properties of 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid?
2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid has a molecular weight of 321.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetic acid is sourced from PubChem (CID 25247657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).